2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one

C28H31N7O2 — CID 166899216

IUPAC2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1cc(-n2c3nc(Nc4ccc5c(c4)CN(C)CC54CC4)ncc3c(=O)n2C2CC2)ccc1=O
InChIInChI=1S/C28H31N7O2/c1-17(2)33-15-21(7-9-24(33)36)34-25-22(26(37)35(34)20-5-6-20)13-29-27(31-25)30-19-4-8-23-18(12-19)14-32(3)16-28(23)10-11-28/h4,7-9,12-13,15,17,20H,5-6,10-11,14,16H2,1-3H3,(H,29,30,31)
InChIKeyVJLUXLQCXYKNQO-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.88
Rot. Bonds5

About 2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one

2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 166899216) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID166899216
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1cc(-n2c3nc(Nc4ccc5c(c4)CN(C)CC54CC4)ncc3c(=O)n2C2CC2)ccc1=O
InChIInChI=1S/C28H31N7O2/c1-17(2)33-15-21(7-9-24(33)36)34-25-22(26(37)35(34)20-5-6-20)13-29-27(31-25)30-19-4-8-23-18(12-19)14-32(3)16-28(23)10-11-28/h4,7-9,12-13,15,17,20H,5-6,10-11,14,16H2,1-3H3,(H,29,30,31)
InChIKeyVJLUXLQCXYKNQO-UHFFFAOYSA-N
XLogP3.88
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Related Compounds

2-ethyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 166899210
6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 42602863
6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-cyclopropylpyrazolo[3,4-d]pyrimidin-3-one
CID 138537241
2-cyclopropyl-1-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155203231
(12Z)-18-hydroxy-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2,4,6,10,17-pentazapentacyclo[15.5.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaen-9-one
CID 166970409
(12E)-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-18-oxa-2,4,6,10,16-pentazapentacyclo[14.5.2.02,10.03,8.019,23]tricosa-1(22),3,5,7,12,19(23),20-heptaene-9,17-dione
CID 155362722
(12Z)-19,19-dimethyl-5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 155363348
2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155202758
2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-6-propan-2-yl-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one
CID 71223951
6-[(2-acetylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(2-tert-butyl-4-pyridinyl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138553651
methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate
CID 138536440
1-(3-tert-butyl-4-fluorophenyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155202967

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 166899216) is 2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1cc(-n2c3nc(Nc4ccc5c(c4)CN(C)CC54CC4)ncc3c(=O)n2C2CC2)ccc1=O.
What is the InChIKey of 2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is VJLUXLQCXYKNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-17(2)33-15-21(7-9-24(33)36)34-25-22(26(37)35(34)20-5-6-20)13-29-27(31-25)30-19-4-8-23-18(12-19)14-32(3)16-28(23)10-11-28/h4,7-9,12-13,15,17,20H,5-6,10-11,14,16H2,1-3H3,(H,29,30,31).
What are the key properties of 2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 497.60 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 166899216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).